GENERAL INFO

Title: 000215954
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127096
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10N6O
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -865.916696287 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3053 7.9984 -0.5729 12.2838

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3233 -102.6565 -107.4997 0.1891 7.2579 -1.5886

JOB |

Energies

Energy Value Units
SCF Done: -865.916701518 Eh
Zero-point correction 0.213834 Eh
Thermal correction to Energy 0.229186 Eh
Thermal correction to Enthalpy 0.230130 Eh
Thermal correction to Gibbs Free Energy 0.169455 Eh
Sum of electronic and zero-point Energies -865.702867 Eh
Sum of electronic and thermal Energies -865.687516 Eh
Sum of electronic and thermal Enthalpies -865.686571 Eh
Sum of electronic and thermal Free Energies -865.747246 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.3395 7.9789 0.0785 12.2839

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7751 -103.4992 -107.6079 1.4121 7.4967 1.1507

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